物質中の電子の相互作用を明らかにする計算の高速化(Speeding Up Calculations That Reveal How Electrons Interact in Materials)

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2024-05-28 カリフォルニア工科大学(Caltech)

材料科学者とエンジニアは新素材における電子の動きを詳細に理解し、新しい電子・量子デバイスの挙動を予測したいと考えています。カリフォルニア工科大学のチームは、電子と原子振動(フォノン)間の相互作用を簡略化し、計算速度を50倍以上に向上させる方法を発見しました。これは「特異値分解(SVD)」を用いて行われ、これにより電子–フォノン相互作用の重要部分のみを抽出し、精度を保ちながら計算を高速化します。研究結果は、IEEE Transactions on Industrial Electronicsに発表され、材料の特性計算を劇的に効率化するものです。この手法は既存のソフトウェア「Perturbo」にも組み込まれ、科学コミュニティで広く利用されることが期待されています。

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電子-フォノン相互作用のデータ駆動型圧縮 Data-Driven Compression of Electron-Phonon Interactions

Yao Luo, Dhruv Desai, Benjamin K. Chang, Jinsoo Park, and Marco Bernardi
Physical Review X  Published: 1 May 2024
DOI:https://doi.org/10.1103/PhysRevX.14.021023

Figure 1

ABSTRACT

First-principles calculations of electron interactions in materials have seen rapid progress in recent years, with electron-phonon (−ph) interactions being a prime example. However, these techniques use large matrices encoding the interactions on dense momentum grids, which reduces computational efficiency and obscures interpretability. For −ph interactions, existing interpolation techniques leverage locality in real space, but the high dimensionality of the data remains a bottleneck to balance cost and accuracy. Here we show an efficient way to compress −ph interactions based on singular value decomposition (SVD), a widely used matrix and image compression technique. Leveraging (un)constrained SVD methods, we accurately predict material properties related to −ph interactions—including charge mobility, spin relaxation times, band renormalization, and superconducting critical temperature—while using only a small fraction (1%–2%) of the interaction data. These findings unveil the hidden low-dimensional nature of −ph interactions. Furthermore, they accelerate state-of-the-art first-principles −ph calculations by about 2 orders of magnitude without sacrificing accuracy. Our Pareto-optimal parametrization of −ph interactions can be readily generalized to electron-electron and electron-defect interactions, as well as to other couplings, advancing quantitative studies of condensed matter.

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